2-(4-cyanoanilino)-2-[3-(2-hydroxyethoxy)-4-propan-2-yloxyphenyl]propanoic acid

C21H24N2O5 — CID 57149041

IUPAC2-(4-cyanoanilino)-2-[3-(2-hydroxyethoxy)-4-propan-2-yloxyphenyl]propanoic acid
SMILESCC(C)Oc1ccc(C(C)(Nc2ccc(C#N)cc2)C(=O)O)cc1OCCO
InChIInChI=1S/C21H24N2O5/c1-14(2)28-18-9-6-16(12-19(18)27-11-10-24)21(3,20(25)26)23-17-7-4-15(13-22)5-8-17/h4-9,12,14,23-24H,10-11H2,1-3H3,(H,25,26)
InChIKeyIULLZAGJGJYAEW-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.13
Rot. Bonds9

About 2-(4-cyanoanilino)-2-[3-(2-hydroxyethoxy)-4-propan-2-yloxyphenyl]propanoic acid

2-(4-cyanoanilino)-2-[3-(2-hydroxyethoxy)-4-propan-2-yloxyphenyl]propanoic acid (PubChem CID 57149041) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-2-[3-(2-hydroxyethoxy)-4-propan-2-yloxyphenyl]propanoic acid.

Molecular Properties

Compound Name2-(4-cyanoanilino)-2-[3-(2-hydroxyethoxy)-4-propan-2-yloxyphenyl]propanoic acid
PubChem CID57149041
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name2-(4-cyanoanilino)-2-[3-(2-hydroxyethoxy)-4-propan-2-yloxyphenyl]propanoic acid
SMILESCC(C)Oc1ccc(C(C)(Nc2ccc(C#N)cc2)C(=O)O)cc1OCCO
InChIInChI=1S/C21H24N2O5/c1-14(2)28-18-9-6-16(12-19(18)27-11-10-24)21(3,20(25)26)23-17-7-4-15(13-22)5-8-17/h4-9,12,14,23-24H,10-11H2,1-3H3,(H,25,26)
InChIKeyIULLZAGJGJYAEW-UHFFFAOYSA-N
XLogP3.13
TPSA111.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-cyanoanilino)-2-(3-ethyl-4-propan-2-yloxyphenyl)butanoic acid
CID 54119179
2-(4-cyanoanilino)-2-[2-(2-hydroxyethoxy)-3,5-diiodophenyl]propanoic acid
CID 90815896
2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)butanoic acid
CID 54006477
2-(4-cyanoanilino)-2-[5-ethyl-2-(2-methoxyethoxy)phenyl]propanoic acid
CID 54148408
2-(4-cyanoanilino)-2-(2,5-dimethoxyphenyl)propanoic acid
CID 54054061
5-(5-cyano-2-propan-2-yloxyanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 47704156
benzyl 2-(4-cyanoanilino)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate
CID 70004559
2-(4-cyanoanilino)-2-[5-ethyl-2-hydroxy-3-(2-methylpropyl)phenyl]propanoic acid
CID 54422770
2-(4-cyanophenyl)-2-hydroxypropanoic acid
CID 11513906
2-[3-(2-hydroxyethoxy)-4-methoxyanilino]propanoic acid
CID 66173740
2-(4-cyanoanilino)-2-[3,5-dichloro-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propanoic acid
CID 54414433
4-amino-2-(4-cyanophenyl)-2-methylbutanoic acid
CID 117049839

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-2-[3-(2-hydroxyethoxy)-4-propan-2-yloxyphenyl]propanoic acid?
The IUPAC name of 2-(4-cyanoanilino)-2-[3-(2-hydroxyethoxy)-4-propan-2-yloxyphenyl]propanoic acid (CID 57149041) is 2-(4-cyanoanilino)-2-[3-(2-hydroxyethoxy)-4-propan-2-yloxyphenyl]propanoic acid.
What is the SMILES notation for 2-(4-cyanoanilino)-2-[3-(2-hydroxyethoxy)-4-propan-2-yloxyphenyl]propanoic acid?
The canonical SMILES for 2-(4-cyanoanilino)-2-[3-(2-hydroxyethoxy)-4-propan-2-yloxyphenyl]propanoic acid is CC(C)Oc1ccc(C(C)(Nc2ccc(C#N)cc2)C(=O)O)cc1OCCO.
What is the InChIKey of 2-(4-cyanoanilino)-2-[3-(2-hydroxyethoxy)-4-propan-2-yloxyphenyl]propanoic acid?
The InChIKey is IULLZAGJGJYAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-14(2)28-18-9-6-16(12-19(18)27-11-10-24)21(3,20(25)26)23-17-7-4-15(13-22)5-8-17/h4-9,12,14,23-24H,10-11H2,1-3H3,(H,25,26).
What are the key properties of 2-(4-cyanoanilino)-2-[3-(2-hydroxyethoxy)-4-propan-2-yloxyphenyl]propanoic acid?
2-(4-cyanoanilino)-2-[3-(2-hydroxyethoxy)-4-propan-2-yloxyphenyl]propanoic acid has a molecular weight of 384.43 g/mol, XLogP of 3.13, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanoanilino)-2-[3-(2-hydroxyethoxy)-4-propan-2-yloxyphenyl]propanoic acid is sourced from PubChem (CID 57149041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).